5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate

C32H28Cl2N4O5 — CID 88822370

IUPAC5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate
SMILESC=C(C)C(=O)CCNc1ccc(Cl)nc1C(=O)c1ccccc1.COC(=O)Nc1ccc(Cl)nc1C(=O)c1ccccc1
InChIInChI=1S/C18H17ClN2O2.C14H11ClN2O3/c1-12(2)15(22)10-11-20-14-8-9-16(19)21-17(14)18(23)13-6-4-3-5-7-13;1-20-14(19)16-10-7-8-11(15)17-12(10)13(18)9-5-3-2-4-6-9/h3-9,20H,1,10-11H2,2H3;2-8H,1H3,(H,16,19)
InChIKeyXFGRBSRWVFCUAA-UHFFFAOYSA-N
MW619.51 g/mol
LogP7.06
Rot. Bonds10

About 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate

5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate (PubChem CID 88822370) has the molecular formula C32H28Cl2N4O5 and a molecular weight of 619.51 g/mol. Its IUPAC name is 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate.

Molecular Properties

Compound Name5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate
PubChem CID88822370
Molecular FormulaC32H28Cl2N4O5
Molecular Weight619.51 g/mol
Exact Mass618.14
IUPAC Name5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate
SMILESC=C(C)C(=O)CCNc1ccc(Cl)nc1C(=O)c1ccccc1.COC(=O)Nc1ccc(Cl)nc1C(=O)c1ccccc1
InChIInChI=1S/C18H17ClN2O2.C14H11ClN2O3/c1-12(2)15(22)10-11-20-14-8-9-16(19)21-17(14)18(23)13-6-4-3-5-7-13;1-20-14(19)16-10-7-8-11(15)17-12(10)13(18)9-5-3-2-4-6-9/h3-9,20H,1,10-11H2,2H3;2-8H,1H3,(H,16,19)
InChIKeyXFGRBSRWVFCUAA-UHFFFAOYSA-N
XLogP7.06
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate with MolForge

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Related Compounds

N-(2-benzoyl-6-chloro-3-pyridinyl)benzamide
CID 21448723
N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide
CID 21448755
[6-chloro-3-(methylamino)-2-pyridinyl]-(4-ethoxyphenyl)methanone
CID 21448713
4-chloro-N-[6-chloro-2-(2-chlorobenzoyl)-3-pyridinyl]benzamide
CID 21448734
methyl N-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]carbamate
CID 12010727
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
2-[(6-chloro-2-methoxy-3-pyridinyl)amino]ethyl acetate
CID 150415416
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
3-[2-chloro-4-(pyridine-4-carbonyl)anilino]-1-phenylpropan-1-one
CID 146590916
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
N-[3,6-dichloro-2-(1-methoxyethenyl)-4-pyridinyl]acetamide
CID 146259289

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate?
The IUPAC name of 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate (CID 88822370) is 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate.
What is the SMILES notation for 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate?
The canonical SMILES for 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate is C=C(C)C(=O)CCNc1ccc(Cl)nc1C(=O)c1ccccc1.COC(=O)Nc1ccc(Cl)nc1C(=O)c1ccccc1.
What is the InChIKey of 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate?
The InChIKey is XFGRBSRWVFCUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2.C14H11ClN2O3/c1-12(2)15(22)10-11-20-14-8-9-16(19)21-17(14)18(23)13-6-4-3-5-7-13;1-20-14(19)16-10-7-8-11(15)17-12(10)13(18)9-5-3-2-4-6-9/h3-9,20H,1,10-11H2,2H3;2-8H,1H3,(H,16,19).
What are the key properties of 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate?
5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate has a molecular weight of 619.51 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate is sourced from PubChem (CID 88822370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).